3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid

C13H25NO3 — CID 116536760

IUPAC3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid
SMILESCCC(CC)N(C)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-9(8-2)14(6)11(15)10(12(16)17)13(3,4)5/h9-10H,7-8H2,1-6H3,(H,16,17)
InChIKeyUYAQSZKFQSUCOE-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds5

About 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid

3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid (PubChem CID 116536760) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid
PubChem CID116536760
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid
SMILESCCC(CC)N(C)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-9(8-2)14(6)11(15)10(12(16)17)13(3,4)5/h9-10H,7-8H2,1-6H3,(H,16,17)
InChIKeyUYAQSZKFQSUCOE-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536977
(2R)-2-amino-N,3-dimethyl-N-pentan-3-ylbutanamide
CID 79011778
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116536490
2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536720
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid
CID 116537193
3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536982
tert-butyl N-[1-[methyl(pentan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 71936586
3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid
CID 116537045
(2S)-2-amino-N-methyl-N-pentan-3-yl-2-phenylacetamide
CID 93248514
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid (CID 116536760) is 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid is CCC(CC)N(C)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid?
The InChIKey is UYAQSZKFQSUCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-9(8-2)14(6)11(15)10(12(16)17)13(3,4)5/h9-10H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid is sourced from PubChem (CID 116536760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).